[(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine

C16H25Cl2N2+ — CID 87650658

IUPAC[(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine
SMILESCC(C)C[N+]1(Cc2cccc(Cl)c2Cl)CC[C@@H](CN)C1
InChIInChI=1S/C16H25Cl2N2/c1-12(2)9-20(7-6-13(8-19)10-20)11-14-4-3-5-15(17)16(14)18/h3-5,12-13H,6-11,19H2,1-2H3/q+1/t13-,20?/m0/s1
InChIKeyQHFJYXJPOWGZFM-SZQRVLIRSA-N
MW316.30 g/mol
LogP3.94
Rot. Bonds5

About [(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine

[(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine (PubChem CID 87650658) has the molecular formula C16H25Cl2N2+ and a molecular weight of 316.30 g/mol. Its IUPAC name is [(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine
PubChem CID87650658
Molecular FormulaC16H25Cl2N2+
Molecular Weight316.30 g/mol
Exact Mass315.14
IUPAC Name[(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine
SMILESCC(C)C[N+]1(Cc2cccc(Cl)c2Cl)CC[C@@H](CN)C1
InChIInChI=1S/C16H25Cl2N2/c1-12(2)9-20(7-6-13(8-19)10-20)11-14-4-3-5-15(17)16(14)18/h3-5,12-13H,6-11,19H2,1-2H3/q+1/t13-,20?/m0/s1
InChIKeyQHFJYXJPOWGZFM-SZQRVLIRSA-N
XLogP3.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine?
The IUPAC name of [(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine (CID 87650658) is [(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine.
What is the SMILES notation for [(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine?
The canonical SMILES for [(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine is CC(C)C[N+]1(Cc2cccc(Cl)c2Cl)CC[C@@H](CN)C1.
What is the InChIKey of [(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine?
The InChIKey is QHFJYXJPOWGZFM-SZQRVLIRSA-N. The full InChI is InChI=1S/C16H25Cl2N2/c1-12(2)9-20(7-6-13(8-19)10-20)11-14-4-3-5-15(17)16(14)18/h3-5,12-13H,6-11,19H2,1-2H3/q+1/t13-,20?/m0/s1.
What are the key properties of [(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine?
[(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine has a molecular weight of 316.30 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2,3-dichlorophenyl)methyl]-1-(2-methylpropyl)pyrrolidin-1-ium-3-yl]methanamine is sourced from PubChem (CID 87650658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).